2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide

C11H14ClNO2S — CID 102724196

IUPAC2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide
SMILESCOC(C)COc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C11H14ClNO2S/c1-7(14-2)6-15-8-3-4-9(11(13)16)10(12)5-8/h3-5,7H,6H2,1-2H3,(H2,13,16)
InChIKeyKZCBJPQITUFRKO-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.39
Rot. Bonds5

About 2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide

2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide (PubChem CID 102724196) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is 2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide
PubChem CID102724196
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide
SMILESCOC(C)COc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C11H14ClNO2S/c1-7(14-2)6-15-8-3-4-9(11(13)16)10(12)5-8/h3-5,7H,6H2,1-2H3,(H2,13,16)
InChIKeyKZCBJPQITUFRKO-UHFFFAOYSA-N
XLogP2.39
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide
CID 115505541
2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide
CID 63518079
2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 62947313
2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62948319
2-chloro-4-octan-2-yloxybenzenecarbothioamide
CID 55222917
2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
CID 102724364
2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 102724273
2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide
CID 102724145
4-[(5-bromo-2-methoxyphenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 102724204
4-(2-aminopropoxy)-2-chlorobenzoic acid
CID 167724006
2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide
CID 55152064
4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide
CID 102724280

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide (CID 102724196) is 2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide is COC(C)COc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide?
The InChIKey is KZCBJPQITUFRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-7(14-2)6-15-8-3-4-9(11(13)16)10(12)5-8/h3-5,7H,6H2,1-2H3,(H2,13,16).
What are the key properties of 2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide?
2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide has a molecular weight of 259.76 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide is sourced from PubChem (CID 102724196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).